3,3-diethyldithiole carbamate

C8H14NO2S2- — CID 22728541

IUPAC3,3-diethyldithiole carbamate
SMILESCCC1(CC)C=CSS1.NC(=O)[O-]
InChIInChI=1S/C7H12S2.CH3NO2/c1-3-7(4-2)5-6-8-9-7;2-1(3)4/h5-6H,3-4H2,1-2H3;2H2,(H,3,4)/p-1
InChIKeyMHISZPWSLNMFSG-UHFFFAOYSA-M
MW220.34 g/mol
LogP1.74
Rot. Bonds2

About 3,3-diethyldithiole carbamate

3,3-diethyldithiole carbamate (PubChem CID 22728541) has the molecular formula C8H14NO2S2- and a molecular weight of 220.34 g/mol. Its IUPAC name is 3,3-diethyldithiole carbamate.

Molecular Properties

Compound Name3,3-diethyldithiole carbamate
PubChem CID22728541
Molecular FormulaC8H14NO2S2-
Molecular Weight220.34 g/mol
Exact Mass220.05
IUPAC Name3,3-diethyldithiole carbamate
SMILESCCC1(CC)C=CSS1.NC(=O)[O-]
InChIInChI=1S/C7H12S2.CH3NO2/c1-3-7(4-2)5-6-8-9-7;2-1(3)4/h5-6H,3-4H2,1-2H3;2H2,(H,3,4)/p-1
InChIKeyMHISZPWSLNMFSG-UHFFFAOYSA-M
XLogP1.74
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyldithiole carbamate?
The IUPAC name of 3,3-diethyldithiole carbamate (CID 22728541) is 3,3-diethyldithiole carbamate.
What is the SMILES notation for 3,3-diethyldithiole carbamate?
The canonical SMILES for 3,3-diethyldithiole carbamate is CCC1(CC)C=CSS1.NC(=O)[O-].
What is the InChIKey of 3,3-diethyldithiole carbamate?
The InChIKey is MHISZPWSLNMFSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12S2.CH3NO2/c1-3-7(4-2)5-6-8-9-7;2-1(3)4/h5-6H,3-4H2,1-2H3;2H2,(H,3,4)/p-1.
What are the key properties of 3,3-diethyldithiole carbamate?
3,3-diethyldithiole carbamate has a molecular weight of 220.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyldithiole carbamate is sourced from PubChem (CID 22728541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).